5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate

C11H14N4S — CID 30935241

IUPAC5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate
SMILES[NH3+]Cc1nnc([S-])n1CCc1ccccc1
InChIInChI=1S/C11H14N4S/c12-8-10-13-14-11(16)15(10)7-6-9-4-2-1-3-5-9/h1-5H,6-8,12H2,(H,14,16)
InChIKeyPCQBEKWVDSFYSD-UHFFFAOYSA-N
MW234.33 g/mol
LogP0.17
Rot. Bonds4

About 5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate

5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate (PubChem CID 30935241) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Name5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate
PubChem CID30935241
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate
SMILES[NH3+]Cc1nnc([S-])n1CCc1ccccc1
InChIInChI=1S/C11H14N4S/c12-8-10-13-14-11(16)15(10)7-6-9-4-2-1-3-5-9/h1-5H,6-8,12H2,(H,14,16)
InChIKeyPCQBEKWVDSFYSD-UHFFFAOYSA-N
XLogP0.17
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-phenylethyl)-1,2,4-triazole-3,5-diamine
CID 175917505
potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate
CID 101438311
3-benzyl-5-phenyl-4-(2-phenylethyl)-1,2,4-triazole
CID 86058172
3-chloro-5-ethyl-4-(2-phenylethyl)-1,2,4-triazole
CID 63384637
[5-(4-fluorophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methanol
CID 68881843
2-[[5-ethyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075231
3-methylsulfanyl-5-(phenoxymethyl)-4-(2-phenylethyl)-1,2,4-triazole
CID 862404
2,6-dimethyl-1-(2-phenylethyl)pyridine-4-thione
CID 710608
3,4-bis(2-phenylethyl)-1,2,4-triazole
CID 141167257
dioxido(oxo)phosphanium;bis(2-phenylethylazanium)
CID 160857650
3-chloro-4-(2-phenylethyl)-5-propan-2-yl-1,2,4-triazole
CID 63384684
benzene;2-phenylethylbenzene
CID 18982764

Frequently Asked Questions

What is the IUPAC name of 5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate?
The IUPAC name of 5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate (CID 30935241) is 5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate.
What is the SMILES notation for 5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate?
The canonical SMILES for 5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate is [NH3+]Cc1nnc([S-])n1CCc1ccccc1.
What is the InChIKey of 5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate?
The InChIKey is PCQBEKWVDSFYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c12-8-10-13-14-11(16)15(10)7-6-9-4-2-1-3-5-9/h1-5H,6-8,12H2,(H,14,16).
What are the key properties of 5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate?
5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate has a molecular weight of 234.33 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azaniumylmethyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 30935241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).